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ENAMINE-ZINC03265062

 MMsINC code: MMs01339127
Type: Neutral
Formula: C24H26N4OS2
SMILES:   s1c2n(nc(c2cc1C(=O)NC(C(N1CCCC1)c1sccc1)C)C)-c1ccccc1
InChI:   InChI=1/C24H26N4OS2/c1-16-19-15-21(31-24(19)28(26-16)18-9-4-3-5-10-18)23(29)25-17(2)22(20-11-8-14-30-20)27-12-6-7-13-27/h3-5,8-11,14-15,17,22H,6-7,12-13H2,1-2H3,(H,25,29)/t17-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.631 g/mol  logS: -6.76821  SlogP: 5.50782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864365  Sterimol/B1: 2.23059  Sterimol/B2: 4.63016  Sterimol/B3: 5.10155
  Sterimol/B4: 9.56806  Sterimol/L: 18.5603 
 
 Surface and Volume Properties
  Accessible surface: 734.152  Positive charged surface: 413.405  Negative charged surface: 315.081  Volume: 426.75
  Hydrophobic surface: 670.231  Hydrophilic surface: 63.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01339128
ENAMINE-ZINC03265062